3-(3-methylimidazol-3-ium-1-yl)propanoic acid chloride

C7H11ClN2O2 — CID 16744085

IUPAC3-(3-methylimidazol-3-ium-1-yl)propanoic acid chloride
SMILESC[n+]1ccn(CCC(=O)O)c1.[Cl-]
InChIInChI=1S/C7H10N2O2.ClH/c1-8-4-5-9(6-8)3-2-7(10)11;/h4-6H,2-3H2,1H3;1H
InChIKeyWOPHKTUZICMKFE-UHFFFAOYSA-N
MW190.63 g/mol
LogP-3.21
Rot. Bonds3

About 3-(3-methylimidazol-3-ium-1-yl)propanoic acid chloride

3-(3-methylimidazol-3-ium-1-yl)propanoic acid chloride (PubChem CID 16744085) has the molecular formula C7H11ClN2O2 and a molecular weight of 190.63 g/mol. Its IUPAC name is 3-(3-methylimidazol-3-ium-1-yl)propanoic acid chloride.

Molecular Properties

Compound Name3-(3-methylimidazol-3-ium-1-yl)propanoic acid chloride
PubChem CID16744085
Molecular FormulaC7H11ClN2O2
Molecular Weight190.63 g/mol
Exact Mass190.05
IUPAC Name3-(3-methylimidazol-3-ium-1-yl)propanoic acid chloride
SMILESC[n+]1ccn(CCC(=O)O)c1.[Cl-]
InChIInChI=1S/C7H10N2O2.ClH/c1-8-4-5-9(6-8)3-2-7(10)11;/h4-6H,2-3H2,1H3;1H
InChIKeyWOPHKTUZICMKFE-UHFFFAOYSA-N
XLogP-3.21
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.63
LogP ≤ 5-3.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propanoic acid chloride?
The IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propanoic acid chloride (CID 16744085) is 3-(3-methylimidazol-3-ium-1-yl)propanoic acid chloride.
What is the SMILES notation for 3-(3-methylimidazol-3-ium-1-yl)propanoic acid chloride?
The canonical SMILES for 3-(3-methylimidazol-3-ium-1-yl)propanoic acid chloride is C[n+]1ccn(CCC(=O)O)c1.[Cl-].
What is the InChIKey of 3-(3-methylimidazol-3-ium-1-yl)propanoic acid chloride?
The InChIKey is WOPHKTUZICMKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.ClH/c1-8-4-5-9(6-8)3-2-7(10)11;/h4-6H,2-3H2,1H3;1H.
What are the key properties of 3-(3-methylimidazol-3-ium-1-yl)propanoic acid chloride?
3-(3-methylimidazol-3-ium-1-yl)propanoic acid chloride has a molecular weight of 190.63 g/mol, XLogP of -3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-3-ium-1-yl)propanoic acid chloride is sourced from PubChem (CID 16744085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).